Fluorine in PDB 7n7l: Crystal Structure of PI5P4KIIALPHA Complex with Bi-D1870

All present enzymatic activity of Crystal Structure of PI5P4KIIALPHA Complex with Bi-D1870:
2.7.1.149;

The structure of Crystal Structure of PI5P4KIIALPHA Complex with Bi-D1870, PDB code: 7n7l was solved by S.Chen, Y.Ha, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.70
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	136.28, 136.28, 95.444, 90, 90, 120
R / Rfree (%)	19.3 / 24.2

The binding sites of Fluorine atom in the Crystal Structure of PI5P4KIIALPHA Complex with Bi-D1870 (pdb code 7n7l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of PI5P4KIIALPHA Complex with Bi-D1870, PDB code: 7n7l:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of PI5P4KIIALPHA Complex with Bi-D1870


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of PI5P4KIIALPHA Complex with Bi-D1870 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:71.8 occ:1.00 F1 A:584501 0.0 71.8 1.0 C16 A:584501 1.5 71.7 1.0 C17 A:584501 2.5 69.4 1.0 C15 A:584501 2.5 68.5 1.0 O2 A:584501 2.8 72.2 1.0 NZ A:LYS209 3.1 85.3 1.0 C12 A:584501 3.3 82.4 1.0 C6 A:584501 3.6 78.3 1.0 C7 A:584501 3.8 83.4 1.0 C18 A:584501 3.8 68.6 1.0 C14 A:584501 3.8 64.9 1.0 C11 A:584501 3.8 85.8 1.0 CE A:LYS209 3.9 86.8 1.0 CE1 A:PHE134 3.9 72.9 1.0 CZ A:PHE134 4.2 69.4 1.0 C19 A:584501 4.3 69.1 1.0 CD1 A:LEU277 4.5 45.0 1.0 CD A:LYS209 4.6 82.9 1.0 CD2 A:LEU277 4.7 47.2 1.0 N2 A:584501 4.8 60.0 1.0 C5 A:584501 4.9 68.8 1.0 OG1 A:THR232 4.9 62.8 1.0 F2 A:584501 4.9 74.7 1.0 N3 A:584501 5.0 64.3 1.0 CD1 A:PHE134 5.0 70.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of PI5P4KIIALPHA Complex with Bi-D1870


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of PI5P4KIIALPHA Complex with Bi-D1870 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:74.7 occ:1.00 F2 A:584501 0.0 74.7 1.0 C18 A:584501 1.3 68.6 1.0 C19 A:584501 2.4 69.1 1.0 C17 A:584501 2.4 69.4 1.0 O2 A:584501 2.7 72.2 1.0 O A:HOH697 2.8 57.2 1.0 CD2 A:PHE200 3.4 52.0 1.0 C14 A:584501 3.6 64.9 1.0 C16 A:584501 3.7 71.7 1.0 CE2 A:PHE200 3.7 53.5 1.0 C15 A:584501 4.1 68.5 1.0 CZ A:PHE134 4.4 69.4 1.0 CG A:PHE200 4.6 54.1 1.0 N3 A:584501 4.7 64.3 1.0 F1 A:584501 4.9 71.8 1.0 OD1 A:ASN198 5.0 47.7 1.0 CE2 A:PHE134 5.0 69.3 1.0 CB A:PHE200 5.0 53.3 1.0

S.Chen, C.Chandra Tjin, X.Gao, Y.Xue, H.Jiao, R.Zhang, M.Wu, Z.He, J.Ellman, Y.Ha. Pharmacological Inhibition of PI5P4KALPHA/Beta Disrupts Cell Energy Metabolism and Selectively Kills P53-Null Tumor Cells. Proc Natl Acad Sci U S A V. 118 2021.
ISSN: ESSN 1091-6490
PubMed: 34001596
DOI: 10.1073/PNAS.2002486118